CID 157296

79277-18-2

Structural Information

Molecular Formula

C₇H₅NO₅S₂

SMILES

COC(=O)C1=C(C=CS1)S(=O)(=O)N=C=O

InChI

InChI=1S/C7H5NO5S2/c1-13-7(10)6-5(2-3-14-6)15(11,12)8-4-9/h2-3H,1H3

InChIKey

VJQINSVXSJNRLA-UHFFFAOYSA-N

Compound name

methyl 3-isocyanatosulfonylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 78
Patents: 246.9609 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.96818	155.1
[M+Na]+	269.95012	162.5
[M+NH4]+	264.99472	160.8
[M+K]+	285.92406	157.4
[M-H]-	245.95362	153.9
[M+Na-2H]-	267.93557	156.9
[M]+	246.96035	156.3
[M]-	246.96145	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe